/8H2O/8h2O-BF3/water CONF38

Title:	/8H2O/8h2O-BF3/water CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495909
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF38_orca
B	-0.134573	-1.515283	0.188004
F	-1.255105	-2.322342	0.334303
F	1.033039	-2.269461	0.215706
F	-0.226634	-0.840965	-1.043247
O	-0.100355	-0.559134	1.323821
H	0.756557	0.030530	1.409028
H	-0.956405	0.062458	1.409696
H	1.497950	3.492793	-0.590341
H	-4.210404	-0.596684	-0.224243
O	-2.098436	0.889990	1.471126
H	-1.981300	1.498076	0.696465
O	1.933349	0.896124	1.499179
H	2.625864	0.419921	0.985079
H	-2.851099	0.302335	1.228074
H	1.672899	1.638215	0.912303
O	1.087333	2.631720	-0.459357
H	1.434869	2.055299	-1.171740
O	-4.027047	-0.882974	0.677761
H	-3.413197	-1.617950	0.564864
O	3.674553	-0.400138	-0.178928
H	3.217739	-0.060720	-0.969753
H	3.366272	-1.310426	-0.096390
O	2.001849	0.682035	-2.168819
H	2.123864	0.775573	-3.119598
H	1.257197	0.076580	-2.060227
O	-1.642423	2.429634	-0.674546
H	-0.672477	2.559181	-0.618438
H	-1.761126	1.793464	-1.386839

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.388647
B1	F4	1.406826
B1	O5	1.485083
B1	F3	1.390277
O5	H6	1.043677
O5	H7	1.061401
H8	O16	0.962917
H9	O18	0.963947
O10	H11	0.991761
O10	H14	0.985350
O12	H15	0.981304
O12	H13	0.985213
O16	H17	0.980067
O18	H19	0.964234
O20	H22	0.964611
O20	H21	0.974314
O23	H24	0.963129
O23	H25	0.965854
O26	H27	0.980166
O26	H28	0.962374

Solvation input


CPCM Dielectric	-0.08335648Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31702023	Eh
Nuclear Repulsion	945.42510119	Eh
Electronic Energy	-1879.74212142	Eh
One Electron Energy	-3178.54449436	Eh
Two Electron Energy	1298.80237293	Eh
Potential Energy	-1862.83070714	Eh
Kinetic Energy	928.51368691	Eh
Virial Ratio	2.00625013

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21096	-1.65112	0.55984
y	17.64609	-15.56175	2.08434
z	-3.24337	-0.89010	-4.13347
μ [Debye]			11.85238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31702023	Eh
Dispersion correction	-0.01178215	Eh
Final Single Point Energy	-934.23091404	Eh
CPCM Dielectric	-0.08335648	Eh
Nuclear Repulsion	945.42510119	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF38_orca
B	-0.134673	-1.516297	0.185223
F	-1.256316	-2.325255	0.333751
F	1.031058	-2.272512	0.211646
F	-0.226995	-0.839480	-1.044465
O	-0.101507	-0.561126	1.323831
H	0.756553	0.027026	1.406787
H	-0.956771	0.062596	1.409875
H	1.497748	3.494398	-0.592980
H	-4.217577	-0.598057	-0.219373
O	-2.097329	0.889958	1.472154
H	-1.979792	1.498806	0.698332
O	1.930982	0.894677	1.499032
H	2.626665	0.421461	0.986083
H	-2.851016	0.304728	1.228363
H	1.673581	1.637304	0.911891
O	1.086232	2.633871	-0.461661
H	1.436597	2.057218	-1.172526
O	-4.027996	-0.882107	0.681252
H	-3.417710	-1.619025	0.566429
O	3.676983	-0.399261	-0.176675
H	3.220866	-0.063248	-0.969312
H	3.368905	-1.307747	-0.094843
O	2.004872	0.684279	-2.168042
H	2.126835	0.775303	-3.118967
H	1.258855	0.080484	-2.058104
O	-1.643885	2.428947	-0.676641
H	-0.674147	2.559873	-0.619787
H	-1.758250	1.791022	-1.388344

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.390883
B1	F4	1.406676
B1	O5	1.486566
B1	F3	1.389780
O5	H6	1.043586
O5	H7	1.062031
H8	O16	0.962859
H9	O18	0.963198
O10	H11	0.991621
O10	H14	0.984872
O12	H15	0.981063
O12	H13	0.985406
O16	H17	0.980109
O18	H19	0.963681
O20	H22	0.962785
O20	H21	0.974280
O23	H24	0.963026
O23	H25	0.966021
O26	H27	0.980187
O26	H28	0.962574

Solvation input


CPCM Dielectric	-0.08336926Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31692269	Eh
Nuclear Repulsion	945.08997567	Eh
Electronic Energy	-1879.40689836	Eh
One Electron Energy	-3177.87563464	Eh
Two Electron Energy	1298.46873628	Eh
Potential Energy	-1862.82951421	Eh
Kinetic Energy	928.51259152	Eh
Virial Ratio	2.00625121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.22213	-1.65433	0.56780
y	17.65764	-15.57169	2.08595
z	-3.22583	-0.90669	-4.13252
μ [Debye]			11.85451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31692269	Eh
Dispersion correction	-0.01177445	Eh
Final Single Point Energy	-934.23096544	Eh
CPCM Dielectric	-0.08336926	Eh
Nuclear Repulsion	945.08997567	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF38_orca
B	-0.134900	-1.517299	0.182810
F	-1.257762	-2.328175	0.331191
F	1.029502	-2.274309	0.209492
F	-0.226082	-0.838805	-1.045567
O	-0.103849	-0.562686	1.323812
H	0.754636	0.024825	1.406767
H	-0.959112	0.062271	1.409512
H	1.497929	3.496500	-0.597073
H	-4.220360	-0.596579	-0.214579
O	-2.096955	0.890090	1.472761
H	-1.982516	1.495569	0.696143
O	1.929905	0.891574	1.498459
H	2.624998	0.419257	0.983827
H	-2.851250	0.304057	1.233694
H	1.673299	1.634406	0.911775
O	1.086814	2.636068	-0.463794
H	1.436139	2.060066	-1.175734
O	-4.034258	-0.882019	0.685822
H	-3.422022	-1.617310	0.573196
O	3.683027	-0.398816	-0.174769
H	3.226091	-0.061497	-0.966346
H	3.371863	-1.305636	-0.095296
O	2.009111	0.686927	-2.166540
H	2.131075	0.778528	-3.117378
H	1.264133	0.081680	-2.057312
O	-1.644035	2.428812	-0.677701
H	-0.673971	2.557930	-0.623304
H	-1.758667	1.792398	-1.390958

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.392967
B1	F4	1.406264
B1	O5	1.487997
B1	F3	1.389103
O5	H6	1.043574
O5	H7	1.062728
H8	O16	0.962872
H9	O18	0.962721
O10	H11	0.991381
O10	H14	0.984657
O12	H15	0.980737
O12	H13	0.985436
O16	H17	0.980135
O18	H19	0.963416
O20	H22	0.962009
O20	H21	0.974253
O23	H24	0.962995
O23	H25	0.966047
O26	H27	0.980130
O26	H28	0.962756

Solvation input


CPCM Dielectric	-0.08358490Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31670951	Eh
Nuclear Repulsion	944.60176937	Eh
Electronic Energy	-1878.91847889	Eh
One Electron Energy	-3176.88140339	Eh
Two Electron Energy	1297.96292451	Eh
Potential Energy	-1862.82576434	Eh
Kinetic Energy	928.50905483	Eh
Virial Ratio	2.00625482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.22615	-1.65749	0.56866
y	17.67015	-15.57870	2.09145
z	-3.21226	-0.92307	-4.13533
μ [Debye]			11.86737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31670951	Eh
Dispersion correction	-0.0117646	Eh
Final Single Point Energy	-934.23092506	Eh
CPCM Dielectric	-0.0835849	Eh
Nuclear Repulsion	944.60176937	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF38_orca
B	-0.136211	-1.518959	0.178977
F	-1.260369	-2.331109	0.326534
F	1.027368	-2.275768	0.205033
F	-0.227096	-0.838423	-1.047416
O	-0.106721	-0.565759	1.322557
H	0.751564	0.021706	1.405390
H	-0.962521	0.060001	1.408542
H	1.497277	3.499421	-0.601019
H	-4.233532	-0.597826	-0.203872
O	-2.095984	0.889545	1.473743
H	-1.979044	1.499098	0.700817
O	1.927497	0.888617	1.497210
H	2.624505	0.417629	0.983981
H	-2.851731	0.307560	1.230539
H	1.672062	1.631000	0.910050
O	1.085791	2.638977	-0.468362
H	1.439883	2.062989	-1.178056
O	-4.038983	-0.881694	0.695398
H	-3.429757	-1.618982	0.579195
O	3.688842	-0.395972	-0.170915
H	3.234471	-0.061270	-0.964986
H	3.379378	-1.303997	-0.093239
O	2.016111	0.689574	-2.165363
H	2.137891	0.781715	-3.116193
H	1.269776	0.086031	-2.056716
O	-1.645827	2.427051	-0.680873
H	-0.676119	2.559062	-0.625784
H	-1.755716	1.787591	-1.392286

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394666
B1	F4	1.405500
B1	O5	1.489038
B1	F3	1.388292
O5	H6	1.043374
O5	H7	1.063655
H8	O16	0.962955
H9	O18	0.962869
O10	H11	0.991284
O10	H14	0.984382
O12	H15	0.980376
O12	H13	0.985421
O16	H17	0.980209
O18	H19	0.963459
O20	H22	0.962450
O20	H21	0.974180
O23	H24	0.963015
O23	H25	0.965963
O26	H27	0.980202
O26	H28	0.962857

Solvation input


CPCM Dielectric	-0.08356616Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31658714	Eh
Nuclear Repulsion	944.08125773	Eh
Electronic Energy	-1878.39784487	Eh
One Electron Energy	-3175.85683226	Eh
Two Electron Energy	1297.45898740	Eh
Potential Energy	-1862.82330148	Eh
Kinetic Energy	928.50671435	Eh
Virial Ratio	2.00625722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24381	-1.66864	0.57517
y	17.68458	-15.59046	2.09412
z	-3.18181	-0.94978	-4.13159
μ [Debye]			11.86401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31658714	Eh
Dispersion correction	-0.01175013	Eh
Final Single Point Energy	-934.23098838	Eh
CPCM Dielectric	-0.08356616	Eh
Nuclear Repulsion	944.08125773	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF38_orca
B	-0.138403	-1.519510	0.174450
F	-1.264005	-2.330182	0.320005
F	1.024105	-2.277437	0.199389
F	-0.228395	-0.835901	-1.049662
O	-0.108250	-0.569056	1.320261
H	0.750349	0.017249	1.402267
H	-0.963105	0.059454	1.406237
H	1.496275	3.501744	-0.604583
H	-4.245697	-0.598854	-0.193545
O	-2.093853	0.889498	1.472448
H	-1.982306	1.494346	0.695148
O	1.925428	0.886960	1.496097
H	2.626966	0.419219	0.985862
H	-2.852441	0.306927	1.239103
H	1.671510	1.630879	0.910544
O	1.085246	2.641133	-0.471465
H	1.442472	2.063939	-1.178675
O	-4.042375	-0.879279	0.705245
H	-3.438523	-1.620702	0.585797
O	3.692869	-0.394198	-0.166787
H	3.242447	-0.059853	-0.963240
H	3.384248	-1.303322	-0.090066
O	2.023066	0.691956	-2.165209
H	2.145385	0.782530	-3.116144
H	1.276228	0.089240	-2.056294
O	-1.646566	2.425840	-0.684120
H	-0.677408	2.560890	-0.626021
H	-1.752431	1.784274	-1.394212

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394760
B1	F4	1.404945
B1	O5	1.489011
B1	F3	1.387984
O5	H6	1.042915
O5	H7	1.064516
H8	O16	0.962973
H9	O18	0.963225
O10	H11	0.991201
O10	H14	0.984528
O12	H15	0.980185
O12	H13	0.985534
O16	H17	0.980260
O18	H19	0.963646
O20	H22	0.963140
O20	H21	0.974168
O23	H24	0.963038
O23	H25	0.965865
O26	H27	0.980245
O26	H28	0.962832

Solvation input


CPCM Dielectric	-0.08338809Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31650000	Eh
Nuclear Repulsion	943.78576361	Eh
Electronic Energy	-1878.10226360	Eh
One Electron Energy	-3175.29654679	Eh
Two Electron Energy	1297.19428318	Eh
Potential Energy	-1862.82182121	Eh
Kinetic Energy	928.50532121	Eh
Virial Ratio	2.00625864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.26364	-1.69133	0.57231
y	17.67633	-15.59377	2.08256
z	-3.13605	-0.98212	-4.11817
μ [Debye]			11.81975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3165	Eh
Dispersion correction	-0.01173887	Eh
Final Single Point Energy	-934.23100503	Eh
CPCM Dielectric	-0.08338809	Eh
Nuclear Repulsion	943.78576361	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF38_orca
B	-0.138403	-1.519510	0.174450
F	-1.264005	-2.330182	0.320005
F	1.024105	-2.277437	0.199389
F	-0.228395	-0.835901	-1.049662
O	-0.108250	-0.569056	1.320261
H	0.750349	0.017249	1.402267
H	-0.963105	0.059454	1.406237
H	1.496275	3.501744	-0.604583
H	-4.245697	-0.598854	-0.193545
O	-2.093853	0.889498	1.472448
H	-1.982306	1.494346	0.695148
O	1.925428	0.886960	1.496097
H	2.626966	0.419219	0.985862
H	-2.852441	0.306927	1.239103
H	1.671510	1.630879	0.910544
O	1.085246	2.641133	-0.471465
H	1.442472	2.063939	-1.178675
O	-4.042375	-0.879279	0.705245
H	-3.438523	-1.620702	0.585797
O	3.692869	-0.394198	-0.166787
H	3.242447	-0.059853	-0.963240
H	3.384248	-1.303322	-0.090066
O	2.023066	0.691956	-2.165209
H	2.145385	0.782530	-3.116144
H	1.276228	0.089240	-2.056294
O	-1.646566	2.425840	-0.684120
H	-0.677408	2.560890	-0.626021
H	-1.752431	1.784274	-1.394212

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.394760
B1	F4	1.404945
B1	O5	1.489011
B1	F3	1.387984
O5	H6	1.042915
O5	H7	1.064516
H8	O16	0.962973
H9	O18	0.963225
O10	H11	0.991201
O10	H14	0.984528
O12	H15	0.980185
O12	H13	0.985534
O16	H17	0.980260
O18	H19	0.963646
O20	H22	0.963140
O20	H21	0.974168
O23	H24	0.963038
O23	H25	0.965865
O26	H27	0.980245
O26	H28	0.962832

Solvation input


CPCM Dielectric	-0.08338727Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31651185	Eh
Nuclear Repulsion	943.78576361	Eh
Electronic Energy	-1878.10227546	Eh
One Electron Energy	-3175.29695369	Eh
Two Electron Energy	1297.19467824	Eh
Potential Energy	-1862.82251658	Eh
Kinetic Energy	928.50600474	Eh
Virial Ratio	2.00625791

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.26364	-1.69145	0.57219
y	17.67633	-15.59366	2.08267
z	-3.13605	-0.98205	-4.11810
μ [Debye]			11.81968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31651185	Eh
Dispersion correction	-0.01173887	Eh
Final Single Point Energy	-934.23101688	Eh
CPCM Dielectric	-0.08338727	Eh
Nuclear Repulsion	943.78576361	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances